benzyl N-[3-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)phenyl]carbamate

C29H24N6O3S — CID 59255762

IUPACbenzyl N-[3-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)phenyl]carbamate
SMILESCC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1cccc(NC(=O)OCc3ccccc3)c1)CC2
InChIInChI=1S/C29H24N6O3S/c1-18(36)31-28-33-24-13-12-23-25(20-9-6-14-30-16-20)34-35(26(23)27(24)39-28)22-11-5-10-21(15-22)32-29(37)38-17-19-7-3-2-4-8-19/h2-11,14-16H,12-13,17H2,1H3,(H,32,37)(H,31,33,36)
InChIKeyQISPTVBGLXCHNB-UHFFFAOYSA-N
MW536.62 g/mol
LogP5.86
Rot. Bonds6

About benzyl N-[3-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)phenyl]carbamate

benzyl N-[3-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)phenyl]carbamate (PubChem CID 59255762) has the molecular formula C29H24N6O3S and a molecular weight of 536.62 g/mol. Its IUPAC name is benzyl N-[3-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)phenyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)phenyl]carbamate
PubChem CID59255762
Molecular FormulaC29H24N6O3S
Molecular Weight536.62 g/mol
Exact Mass536.16
IUPAC Namebenzyl N-[3-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)phenyl]carbamate
SMILESCC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1cccc(NC(=O)OCc3ccccc3)c1)CC2
InChIInChI=1S/C29H24N6O3S/c1-18(36)31-28-33-24-13-12-23-25(20-9-6-14-30-16-20)34-35(26(23)27(24)39-28)22-11-5-10-21(15-22)32-29(37)38-17-19-7-3-2-4-8-19/h2-11,14-16H,12-13,17H2,1H3,(H,32,37)(H,31,33,36)
InChIKeyQISPTVBGLXCHNB-UHFFFAOYSA-N
XLogP5.86
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.62
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)phenyl]carbamate?
The IUPAC name of benzyl N-[3-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)phenyl]carbamate (CID 59255762) is benzyl N-[3-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)phenyl]carbamate.
What is the SMILES notation for benzyl N-[3-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)phenyl]carbamate?
The canonical SMILES for benzyl N-[3-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)phenyl]carbamate is CC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1cccc(NC(=O)OCc3ccccc3)c1)CC2.
What is the InChIKey of benzyl N-[3-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)phenyl]carbamate?
The InChIKey is QISPTVBGLXCHNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N6O3S/c1-18(36)31-28-33-24-13-12-23-25(20-9-6-14-30-16-20)34-35(26(23)27(24)39-28)22-11-5-10-21(15-22)32-29(37)38-17-19-7-3-2-4-8-19/h2-11,14-16H,12-13,17H2,1H3,(H,32,37)(H,31,33,36).
What are the key properties of benzyl N-[3-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)phenyl]carbamate?
benzyl N-[3-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)phenyl]carbamate has a molecular weight of 536.62 g/mol, XLogP of 5.86, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)phenyl]carbamate is sourced from PubChem (CID 59255762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).